Information card for entry 7105462

Structure parameters

• Formula: C19 H17 N6 O1.5
• Calculated formula: C19 H16 N6 O1.5
• SMILES: c12ccccc1c(c[nH]2)/C=N/NC(=O)NN=Cc1c2c([nH]c1)cccc2.O
• Title of publication: Visible and near-infrared sensing of fluoride by indole conjugated urea/thiourea ligands.
• Authors of publication: Bose, Purnandhu; Ghosh, Pradyut
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 2962 - 2964
• a: 32.45 ± 0.03 Å
• b: 5.33 ± 0.005 Å
• c: 19.8 ± 0.016 Å
• α: 90°
• β: 94.84 ± 0.04°
• γ: 90°
• Cell volume: 3412 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1916
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No